tolylfluanid_CONF71_octanol

Title:	tolylfluanid_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400289
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H13Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tolylfluanid_CONF71_octanol
Cl	3.378212	-2.239425	-0.309776
Cl	2.784404	0.298661	-1.559973
S	-0.046377	1.856493	0.742628
S	1.374063	-0.677188	0.902529
F	1.210641	-1.655218	-1.507276
O	1.325539	2.304369	0.639877
O	-0.781446	2.060240	1.974231
N	0.011901	0.185197	0.409552
N	-0.972476	2.387432	-0.479228
C	-1.249734	-0.490307	0.385119
C	-1.812824	-0.979336	1.557796
C	-1.913759	-0.645191	-0.821074
C	-3.720454	-1.792560	0.310865
C	-2.148759	3.195060	-0.186994
C	-0.330164	2.584250	-1.768482
C	-3.032248	-1.631196	1.513832
C	-3.142208	-1.289689	-0.851085
C	-5.040782	-2.500310	0.280966
C	2.108149	-1.077308	-0.698388
H	-1.298605	-0.862236	2.503796
H	-1.475532	-0.264853	-1.734497
H	-1.899007	4.229336	0.059565
H	-2.733906	2.764191	0.620271
H	-2.771430	3.193041	-1.079378
H	-1.101096	2.571500	-2.536294
H	0.361515	1.775293	-1.991103
H	0.205676	3.533988	-1.826882
H	-3.459871	-2.015654	2.432227
H	-3.657730	-1.399965	-1.797423
H	-4.923033	-3.561616	0.508789
H	-5.727740	-2.090616	1.022887
H	-5.517245	-2.423687	-0.695598

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.764822
Cl2	C19	1.758676
S3	N9	1.622494
S3	O6	1.446826
S3	O7	1.448684
S3	N8	1.705159
S4	N8	1.685888
S4	C19	1.806077
F5	C19	1.339328
N8	C10	1.431302
N9	C15	1.453781
N9	C14	1.456470
C10	C11	1.389745
C10	C12	1.385576
C11	H20	1.083074
C11	C16	1.383419
C12	C17	1.387575
C12	H21	1.082147
C13	C17	1.391896
C13	C18	1.498356
C13	C16	1.395276
C14	H22	1.092197
C14	H23	1.086150
C14	H24	1.088151
C15	H26	1.087378
C15	H27	1.092034
C15	H25	1.088133
C16	H28	1.083568
C17	H29	1.083273
C18	H30	1.091851
C18	H32	1.089296
C18	H31	1.090966

Solvation input


CPCM Dielectric	-0.02229292Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2465.56687299	Eh
Nuclear Repulsion	2274.10323357	Eh
Electronic Energy	-4739.67010656	Eh
One Electron Energy	-7921.68882173	Eh
Two Electron Energy	3182.01871517	Eh
Potential Energy	-4925.17276417	Eh
Kinetic Energy	2459.60589118	Eh
Virial Ratio	2.00242355
Dispersion correction	-0.019112656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.35986	39.07893	-2.28093
y	9.45921	-9.72982	-0.27061
z	-0.11044	-1.49530	-1.60575
μ [Debye]			7.12352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.56687299	Eh
Final Single Point Energy	-2465.58598565
CPCM Dielectric	-0.02229292	Eh
Nuclear Repulsion	2274.10323357	Eh
Dispersion correction	-0.019112656	Eh

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